4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide

C23H25N5O3 — CID 20919913

IUPAC4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1
InChIInChI=1S/C23H25N5O3/c1-15-8-10-18(11-9-15)28-17(3)21-16(2)25-27(23(30)22(21)26-28)12-4-7-20(29)24-14-19-6-5-13-31-19/h5-6,8-11,13H,4,7,12,14H2,1-3H3,(H,24,29)
InChIKeyVVLCUHUNIBUHOG-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.20
Rot. Bonds7

About 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 20919913) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide
PubChem CID20919913
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1
InChIInChI=1S/C23H25N5O3/c1-15-8-10-18(11-9-15)28-17(3)21-16(2)25-27(23(30)22(21)26-28)12-4-7-20(29)24-14-19-6-5-13-31-19/h5-6,8-11,13H,4,7,12,14H2,1-3H3,(H,24,29)
InChIKeyVVLCUHUNIBUHOG-UHFFFAOYSA-N
XLogP3.20
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide (CID 20919913) is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccco4)nc(C)c3c2C)cc1.
What is the InChIKey of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide?
The InChIKey is VVLCUHUNIBUHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-8-10-18(11-9-15)28-17(3)21-16(2)25-27(23(30)22(21)26-28)12-4-7-20(29)24-14-19-6-5-13-31-19/h5-6,8-11,13H,4,7,12,14H2,1-3H3,(H,24,29).
What are the key properties of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide?
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 419.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 20919913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).